I have used the LJ potential to describe the interaction between each atom/molecule in my system . Please see the code below. Also, I have seen numerous literature on thermal conductivity of nanofluid which uses Green Kubo method mostly even though the
system is not homogeneous. Please suggest.
This error generally comes when atoms move far away but in this case density in increasing drastically.
#unit real
# setup problem
dimension 3
boundary p p p
read_data 1nm_100co2.data
pair_style lj/cut/coul/long 12 12
pair_coeff 1 1 0.0573209 2.7918
pair_coeff 1 2 0.097031 2.8959
pair_coeff 2 2 0.164254 3.0
pair_coeff 1 3 0.736 2.5644
pair_coeff 2 3 1.24587 2.6685
pair_coeff 3 3 9.45 2.337
bond_style harmonic
angle_style harmonic
kspace_style pppm 1.0e-4
bond_coeff 1 450.0 1.149
angle_coeff 1 295.41 180.0
group np type 3
group co2 type 1 2
min_style cg
dump 0 all custom 1000 water2_k_MSD_RDF2.lammpstrj id mol type x y z ix iy iz
thermo 1000
thermo_style custom step etotal temp vol press density
minimize 1e-5 1e-7 5000000 10000000
# equilibration and thermalization
reset_timestep 0
velocity all create $T 102486 mom yes rot yes dist gaussian
compute TEMP np temp
compute TEMP1 gas temp
Then..
1)Thermostat on nanoparticle
2)Thermostat on gas
3)NVT for the whole system
4)NPT for the whole system
Error I got is - "Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)".